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1160263-98-8 molecular structure
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3-(2,3-dihydro-1H-isoindol-2-yl)aniline

ChemBase ID: 56020
Molecular Formular: C14H14N2
Molecular Mass: 210.27436
Monoisotopic Mass: 210.11569846
SMILES and InChIs

SMILES:
N1(Cc2c(C1)cccc2)c1cc(N)ccc1
Canonical SMILES:
Nc1cccc(c1)N1Cc2c(C1)cccc2
InChI:
InChI=1S/C14H14N2/c15-13-6-3-7-14(8-13)16-9-11-4-1-2-5-12(11)10-16/h1-8H,9-10,15H2
InChIKey:
GVTTYJQILUUYSQ-UHFFFAOYSA-N

Cite this record

CBID:56020 http://www.chembase.cn/molecule-56020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,3-dihydro-1H-isoindol-2-yl)aniline
IUPAC Traditional name
3-(1,3-dihydroisoindol-2-yl)aniline
Synonyms
[3-(1,3-Dihydro-2H-isoindol-2-yl)phenyl]amine
3-(1,3-dihydro-2H-isoindol-2-yl)aniline
CAS Number
1160263-98-8
MDL Number
MFCD12197692
PubChem SID
162060783
PubChem CID
37979317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 37979317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 29.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.6298578 
LogD (pH = 7.4) 2.7266772  Log P 2.728064 
Molar Refractivity 68.3542 cm3 Polarizability 25.19066 Å3

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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